CID 213951

Brn 0864840

Structural Information

Molecular Formula
C23H18ClN3O4
SMILES
C1C(=O)N(C2=C(C=C(C=C2)Cl)C(=N1)C3=CC=CC=C3)CCOC4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C23H18ClN3O4/c24-17-6-11-21-20(14-17)23(16-4-2-1-3-5-16)25-15-22(28)26(21)12-13-31-19-9-7-18(8-10-19)27(29)30/h1-11,14H,12-13,15H2
InChIKey
ZVBHNQOUOJGGJD-UHFFFAOYSA-N
Compound name
7-chloro-1-[2-(4-nitrophenoxy)ethyl]-5-phenyl-3H-1,4-benzodiazepin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

435.09857 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.10585 207.0
[M+Na]+ 458.08779 213.4
[M-H]- 434.09129 215.2
[M+NH4]+ 453.13239 213.7
[M+K]+ 474.06173 208.4
[M+H-H2O]+ 418.09583 199.8
[M+HCOO]- 480.09677 221.3
[M+CH3COO]- 494.11242 221.8
[M+Na-2H]- 456.07324 211.4
[M]+ 435.09802 206.3
[M]- 435.09912 206.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.